3-({[2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-3-ol

• ChemBase编号: 503465
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: [nH]1cc(c2c1cccc2)CCN(CC1(CCNC1)O)Cc1cnccc1
• Canonical SMILES: OC1(CCNC1)CN(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(8-10-23-15-21)16-25(14-17-4-3-9-22-12-17)11-7-18-13-24-20-6-2-1-5-19(18)20/h1-6,9,12-13,23-24,26H,7-8,10-11,14-16H2
• InChIKey: OAQZFIIDBRLMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({[2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-3-ol
• 别名: 3-{[[2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.015512
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8497276
• LogD (pH = 7.4): -1.8433871
• Log P: 1.6263316
• 摩尔折射率: 104.3708 cm^3
• 极化性: 41.87404 Å^3
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -0.63
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 7